sodium 2-nitrobenzoate

• ChemBase ID: 110804
• Molecular Formular: C7H4NNaO4
• Molecular Mass: 189.10073
• Monoisotopic Mass: 189.00380189
• SMILES: [Na+].[O-]C(=O)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(=O)[O-].[Na+]
• InChI: InChI=1S/C7H5NO4.Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1
• InChIKey: YEDBDKITOXSHCO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-nitrobenzoate
• IUPAC Traditional name: potassium 2-nitrobenzoate
• Synonyms: o-NITROBENZOIC ACID SODIUM SALT

Database IDs

• CAS Number: 17264-82-3
• PubChem SID: 162096959
• PubChem CID: 3015420

CALCULATED PROPERTIES

• Acid pKa: 2.3190932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4495617
• LogD (pH = 7.4): -1.9466269
• Log P: 1.570813
• Molar Refractivity: 51.476 cm^3
• Polarizability: 14.563512 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216412

MP Biomedicals Rare Chemical collection